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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations
Using molecular dynamics free energy simulations with TIP3P explicit solvent, we compute the hydration free energies of 504 neutral small organic molecules and compare them to experiments. We find, first, good general agreement between the simulations and the experiments, with an RMS error of 1.24 k...
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| Auteurs principaux: | , , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2009
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2701304/ https://ncbi.nlm.nih.gov/pubmed/20150953 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800409d |
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